C18H18N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8KXN
FormulaC18H18N6O2
IUPAC InChI Key
XHTCNIJDBUMYQJ-AWKYBWMHSA-N
IUPAC InChI
InChI=1S/C18H19N6O2/c19-6-5-15(11-3-1-2-4-11)24-9-12(8-22-24)16-13-7-14(18(25)26)23-17(13)21-10-20-16/h7-11,13,15,23H,1-5H2,(H,25,26)/t13?,15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC[C@@H](n1ncc(c1)C1=[N]=[CH]=[N]=C2[C@@H]1C=C(N2)C(=O)O)C1CCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID458765
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 6:13:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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